Bioactive Compound Details

BioIDbio888
NameROTIORINOL C
ChEMBL IDCHEMBL497093
Molecular FormulaC23H26O6
Molecular Weight398.46
Molecular Weight (Monoisotopic)398.1729
TypeSmall molecule
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsRotiorinol C
SmilesCC(=O)C1=C2C=C3C=C(/C=C/C(C)=C/[C@@H](C)CCO)OC=C3[C@@H](O)[C@]2(C)OC1=O
InchiInChI=1S/C23H26O6/c1-13(9-14(2)7-8-24)5-6-17-10-16-11-19-20(15(3)25)22(27)29-23(19,4)21(26)18(16)12-28-17/h5-6,9-12,14,21,24,26H,7-8H2,1-4H3/b6-5+,13-9+/t14-,21+,23+/m0/s1
Inchi KeyKRCVYHUEUHHWKT-XOEIKTSYSA-N
Molecular SpeciesNEUTRAL
Targets3.0
Bioactivities4.0
Np Likeness Score3.12
Records Key['3, Rotiorinol C']
Records Name['6-acetyl-3-(3,5-dimethyl-1E,3Eheptadien-7-ol)-9R-hydroxy-8a(R)-methyl-7H-furo-[2,3-g]-2-benzopyran-7-one']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure